(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate

C10H8F3N3O3S — CID 130311843

IUPAC(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ncc2ccc(C3CC3)n2n1)C(F)(F)F
InChIInChI=1S/C10H8F3N3O3S/c11-10(12,13)20(17,18)19-9-14-5-7-3-4-8(6-1-2-6)16(7)15-9/h3-6H,1-2H2
InChIKeyJGXIKLRKHVINAP-UHFFFAOYSA-N
MW307.25 g/mol
LogP1.84
Rot. Bonds3

About (7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate

(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate (PubChem CID 130311843) has the molecular formula C10H8F3N3O3S and a molecular weight of 307.25 g/mol. Its IUPAC name is (7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate
PubChem CID130311843
Molecular FormulaC10H8F3N3O3S
Molecular Weight307.25 g/mol
Exact Mass307.02
IUPAC Name(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ncc2ccc(C3CC3)n2n1)C(F)(F)F
InChIInChI=1S/C10H8F3N3O3S/c11-10(12,13)20(17,18)19-9-14-5-7-3-4-8(6-1-2-6)16(7)15-9/h3-6H,1-2H2
InChIKeyJGXIKLRKHVINAP-UHFFFAOYSA-N
XLogP1.84
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate (CID 130311843) is (7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ncc2ccc(C3CC3)n2n1)C(F)(F)F.
What is the InChIKey of (7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate?
The InChIKey is JGXIKLRKHVINAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O3S/c11-10(12,13)20(17,18)19-9-14-5-7-3-4-8(6-1-2-6)16(7)15-9/h3-6H,1-2H2.
What are the key properties of (7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate?
(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate has a molecular weight of 307.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 130311843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).